Porphyrin and phthalocyanine heavy metal removal: overview of theoretical investigation for heterojunction organic solar cell applications

Gara, Rayene; Zouaghi, M.K.; Arfaoui, Youssef

doi:10.1007/s00894-023-05659-5

Cited by 3 publications

(1 citation statement)

References 77 publications

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“…Phthalocyanine (Pc) molecules are intensively studied due to their interesting properties for applications in optoelectronics. − Although active molecular layers in electronic devices are typically much thicker than a single monolayer, the quality of the molecule–substrate interface is often the limiting factor in the performance of such devices. Therefore, elucidating the structure–property relationship and controlling the initial interface are important tasks.…”

Section: Introductionmentioning

confidence: 99%

Identification of CoPc + F₁₆CuPc Chiral Domains by LEEM with the Molecular Structure Factor

Antczak,

Wagner,

Wilgocka-Ślęzak

et al. 2024

J. Phys. Chem. C

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We utilize low-energy electron microscopy (LEEM) to characterize the bimolecular domains composed of cobalt phthalocyanine (CoPc) and perfluorinated copper phthalocyanine (F 16 CuPc) adsorbed on Ag(100) surfaces at room temperature and subsequently annealed at 470 K. After deposition of the two molecules in a 1:1 ratio, the first monolayer of the bimolecular phase is given by a × (5 2 5 2 ) R45°superstructure. The phthalocyanine (Pc) molecules are adsorbed in this structure in such a way that the molecular axes (given as diagonals connecting the phenyl rings on opposite lobes) are rotated by ±27.5°with respect to the ⟨011⟩ directions of the substrate. This results in two domains of opposite chirality. The structure factor of the constituent molecules enables the identification of these domains in the LEEM operated either in dark-field or microdiffraction (μLEED) mode. We show that the initial deposition of 0.5 ML of F 16 CuPc results in the formation of a 2D gas phase with discrete azimuthal orientations of the flatlying molecules. Tracking the evolution of the diffraction pattern during deposition shows that the addition of CoPc to this 2D molecular gas triggers the immediate condensation of the bimolecular phase.

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Section: Introductionmentioning

confidence: 99%

Identification of CoPc + F₁₆CuPc Chiral Domains by LEEM with the Molecular Structure Factor

Antczak,

Wagner,

Wilgocka-Ślęzak

et al. 2024

J. Phys. Chem. C

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Density Functional Theory (DFT) and Time‐Dependent DFT (TDDFT) Studies of Porphyrin Adsorption on Graphene: Insights on the Effect of Substituents and Central Metal on Adsorption Energies

Gara,

Morales‐García,

Arfaoui

et al. 2024

J Comput Chem

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Combining metalloporphyrins (MPr) and graphene constitutes key composites in the development of photovoltaic devices. Here, we focus on the analysis of the properties of metalloporphyrins/graphene systems by means of the density functional theory (DFT) and its time‐dependent (TDDFT) version, focusing on the ground and singlet excited states. Our benchmark analysis concludes that ωB97XD density functional combined with 6‐31G(d)/Def2‐TZVP basis set is a better‐suited method for simulating accurate MPr adsorption on graphene. It is shown that a reduced atomic model where the external organic shell of the structure is removed provides the same resulting optoelectronic properties of the original model, constituting an important speed‐up of the calculations when studying porphyrins‐derived molecules. We observe that ZnPr provides the highest light harvesting efficiency (LHE) value. In addition, we find out that the adsorption energy increases monotonically with the size of the graphene flake and the highest stability involves the use of graphene comprising above 500 atoms. Besides, CdPr and HgPr keep their properties as photosensitizers when they are bonded to graphene and show promising values in terms of LHE emerging as suitable solar energy harvesters.

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Navigating the molecular landscape of environmental science and heavy metal removal: A simulation-based approach

Salahshoori,

Nobre,

Yazdanbakhsh

et al. 2024

Journal of Molecular Liquids

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Porphyrin and phthalocyanine heavy metal removal: overview of theoretical investigation for heterojunction organic solar cell applications

Cited by 3 publications

References 77 publications

Identification of CoPc + F₁₆CuPc Chiral Domains by LEEM with the Molecular Structure Factor

Identification of CoPc + F₁₆CuPc Chiral Domains by LEEM with the Molecular Structure Factor

Density Functional Theory (DFT) and Time‐Dependent DFT (TDDFT) Studies of Porphyrin Adsorption on Graphene: Insights on the Effect of Substituents and Central Metal on Adsorption Energies

Navigating the molecular landscape of environmental science and heavy metal removal: A simulation-based approach

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Porphyrin and phthalocyanine heavy metal removal: overview of theoretical investigation for heterojunction organic solar cell applications

Cited by 3 publications

References 77 publications

Identification of CoPc + F16CuPc Chiral Domains by LEEM with the Molecular Structure Factor

Identification of CoPc + F16CuPc Chiral Domains by LEEM with the Molecular Structure Factor

Density Functional Theory (DFT) and Time‐Dependent DFT (TDDFT) Studies of Porphyrin Adsorption on Graphene: Insights on the Effect of Substituents and Central Metal on Adsorption Energies

Navigating the molecular landscape of environmental science and heavy metal removal: A simulation-based approach

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Identification of CoPc + F₁₆CuPc Chiral Domains by LEEM with the Molecular Structure Factor

Identification of CoPc + F₁₆CuPc Chiral Domains by LEEM with the Molecular Structure Factor